A1EO9
Summary
| Name: | Forsythiaside A |
| Synonyms: | [(2R,3S,4R,5R,6R)-6-[2-[3,4-bis(oxidanyl)phenyl]ethoxy]-2-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-4,5-bis(oxidanyl)oxan-3-yl] (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate |
| Formula: | C29 H36 O15 |
| Formal charge: | 0 |
| Formula weight: | 624.587 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[2-[3,4-bis(oxidanyl)phenyl]ethoxy]-2-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-4,5-bis(oxidanyl)oxan-3-yl] (~{E})-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H36O15/c1-13-22(35)23(36)25(38)29(42-13)41-12-20-27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)24(37)26(39)28(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29+/m0/s1 |
| InChIKey | InChI | 1.06 | DTOUWTJYUCZJQD-UJERWXFOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)\C=C\c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O |
| SMILES | CACTVS | 3.385 | C[CH]1O[CH](OC[CH]2O[CH](OCCc3ccc(O)c(O)c3)[CH](O)[CH](O)[CH]2OC(=O)C=Cc4ccc(O)c(O)c4)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCc3ccc(c(c3)O)O)O)O)OC(=O)/C=C/c4ccc(c(c4)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCc3ccc(c(c3)O)O)O)O)OC(=O)C=Cc4ccc(c(c4)O)O)O)O)O |
